PC-Compounds ::= { { id { id cid 59088087 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, element { s, f, f, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 18, 20, 20, 21, 22, 23, 24, 24, 25 }, aid2 { 19, 21, 22, 23, 17, 19, 41, 18, 19, 44, 8, 9, 10, 11, 12, 13, 26, 27, 28, 29, 30, 31, 32, 33, 34, 15, 35, 16, 36, 15, 16, 17, 37, 38, 39, 40, 20, 42, 43, 21, 22, 23, 24, 25, 25, 45, 46 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 3732, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 84282, 10, -4 }, { 94282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 101042, 10, -4 }, { 103312, 10, -4 }, { 94842, 10, -4 }, { 89651, 10, -4 }, { 81182, 10, -4 }, { 78913, 10, -4 }, { 88913, 10, -4 }, { 97382, 10, -4 }, { 99651, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 6001, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 } }, y { { 567, 10, -3 }, { -2433, 10, -3 }, { -2433, 10, -3 }, { -4433, 10, -3 }, { 567, 10, -3 }, { -933, 10, -3 }, { 3567, 10, -3 }, { 3067, 10, -3 }, { 4067, 10, -3 }, { 4433, 10, -3 }, { 2701, 10, -3 }, { 3567, 10, -3 }, { 2067, 10, -3 }, { 2067, 10, -3 }, { 3067, 10, -3 }, { 1567, 10, -3 }, { 1567, 10, -3 }, { -1433, 10, -3 }, { 67, 10, -3 }, { -2433, 10, -3 }, { -2933, 10, -3 }, { -2933, 10, -3 }, { -3933, 10, -3 }, { -3933, 10, -3 }, { -4433, 10, -3 }, { 353, 10, -2 }, { 4377, 10, -3 }, { 46039, 10, -4 }, { 4743, 10, -3 }, { 497, 10, -2 }, { 4123, 10, -3 }, { 2391, 10, -3 }, { 2164, 10, -3 }, { 3011, 10, -3 }, { 4187, 10, -3 }, { 1757, 10, -3 }, { 3377, 10, -3 }, { 947, 10, -3 }, { 21496, 10, -4 }, { 14593, 10, -4 }, { 257, 10, -3 }, { -8504, 10, -4 }, { -15407, 10, -4 }, { -1243, 10, -3 }, { -4243, 10, -3 }, { -5053, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 12, 13, 14, 14, 20, 20, 21, 22, 23, 24 }, aid2 { 12, 13, 15, 16, 15, 16, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 433, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B01804000000000000000000000000000000000003060 00000000000000014000001D04100000000E00C1180C330082C000008402204200008200002000 090888800804888820228091118420086880020888071080C00FC0000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)m ethyl]thiourea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)m ethyl]thiourea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorop henyl)methyl]thiourea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)m ethyl]thiourea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(4-tert-butylphenyl)methyl]-3-[[2,3,6-tris(fluoranyl)ph enyl]methyl]thiourea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(4-tert-butylbenzyl)-3-(2,3,6-trifluorobenzyl)thiourea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H21F3N2S/c1-19(2,3)13-6-4-12(5-7-13)10-23-18(2 5)24-11-14-15(20)8-9-16(21)17(14)22/h4-9H,10-11H2,1-3H3,(H2,23,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NZCFENRTZVOPBO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 49, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "366.13775434" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H21F3N2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "366.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)C1=CC=C(C=C1)CNC(=S)NCC2=C(C=CC(=C2F)F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)C1=CC=C(C=C1)CNC(=S)NCC2=C(C=CC(=C2F)F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 562, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "366.13775434" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }